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The \"Metabonomic Package\" has been developed for metabonomics research as open-source software and uses the R statistical libraries.<\/jats:p>\n          <\/jats:sec>\n          <jats:sec>\n            <jats:title>Results<\/jats:title>\n            <jats:p>The package offers the following options:<\/jats:p>\n            <jats:p>Raw 1-dimensional spectra processing: phase, baseline correction and normalization.<\/jats:p>\n            <jats:p>Importing processed spectra.<\/jats:p>\n            <jats:p>Including\/excluding spectral ranges, optional binning and bucketing, detection and alignment of peaks.<\/jats:p>\n            <jats:p>Sorting of metabolites based on their ability to discriminate, metabolite selection, and outlier identification.<\/jats:p>\n            <jats:p>Multivariate unsupervised analysis: principal components analysis (PCA).<\/jats:p>\n            <jats:p>Multivariate supervised analysis: partial least squares (PLS), linear discriminant analysis (LDA), k-nearest neighbor classification.<\/jats:p>\n            <jats:p>Neural networks.<\/jats:p>\n            <jats:p>Visualization and overlapping of spectra.<\/jats:p>\n            <jats:p>Plot values of the chemical shift position for different samples.<\/jats:p>\n            <jats:p>Furthermore, the \"Metabonomic\" GUI includes a console to enable other kinds of analyses and to take advantage of all R statistical tools.<\/jats:p>\n          <\/jats:sec>\n          <jats:sec>\n            <jats:title>Conclusion<\/jats:title>\n            <jats:p>We made complex multivariate analysis user-friendly for both experienced and novice users, which could help to expand the use of NMR-based metabonomics.<\/jats:p>\n          <\/jats:sec>","DOI":"10.1186\/1471-2105-10-363","type":"journal-article","created":{"date-parts":[[2009,10,30]],"date-time":"2009-10-30T11:37:38Z","timestamp":1256902658000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":51,"title":["A novel R-package graphic user interface for the analysis of metabonomic profiles"],"prefix":"10.1186","volume":"10","author":[{"given":"Jose L","family":"Izquierdo-Garc\u00eda","sequence":"first","affiliation":[]},{"given":"Ignacio","family":"Rodr\u00edguez","sequence":"additional","affiliation":[]},{"given":"Angelos","family":"Kyriazis","sequence":"additional","affiliation":[]},{"given":"Palmira","family":"Villa","sequence":"additional","affiliation":[]},{"given":"Pilar","family":"Barreiro","sequence":"additional","affiliation":[]},{"given":"Manuel","family":"Desco","sequence":"additional","affiliation":[]},{"given":"Jes\u00fas","family":"Ruiz-Cabello","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2009,10,29]]},"reference":[{"key":"3093_CR1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1016\/B978-044452841-4\/50002-3","volume-title":"The Handbook of Metabonomics and Metabolomics","author":"J Nicholson","year":"2007","unstructured":"Nicholson J, Holmes E, Lindon J: Metabonomic and Metabolomics Techniques and Their Applications in Mammalian Systems. 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